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CAS 115948-29-3 Methyl 7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylate molecular structure lightbox
CAS RN: 115948-29-3

Methyl 7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylate

  • Product code: SSC-015739
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115948-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

115948-29-3 / methyl 7-(diethylamino)-2-oxochromene-3-carboxylate

Methyl 7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylate | methyl 7-(diethylamino)-2-oxochromene-3-carboxylate | SCHEMBL2911015

Standard CAS: 115948-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115948-29-3
Multi CAS
No
Molecular Formula
C15H17NO4
Molecular Weight
275.300000
Exact Mass
275.115758
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)OC
InChI
InChI=1S/C15H17NO4/c1-4-16(5-2)11-7-6-10-8-12(14(17)19-3)15(18)20-13(10)9-11/h6-9H,4-5H2,1-3H3
InChIKey
LXEXJHKRLWTKGZ-UHFFFAOYSA-N
Synonyms
Methyl 7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylate methyl 7-(diethylamino)-2-oxochromene-3-carboxylate SCHEMBL2911015 AC3043 MFCD27964748

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
77.38
TPSA
59.75

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.8
Consensus LogP
2.46
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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